Structure of PDB 3fal Chain B Binding Site BS01

Receptor Information
>3fal Chain B (length=238) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQLSPEQLGMIEKLVAAQQQCNRRSFSDRLRVTPWPPQSREARQQRFAHF
TELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLLETSRRYN
PGSESITFLKDFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFA
LLIAISIFSADRPNVQDQLQVERLQHTYVEALHAYVSINHPHDPLMFPRM
LMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV
Ligand information
Ligand IDLO2
InChIInChI=1S/C22H24ClF6NO3/c1-4-5-10-30(13-14-11-17(23)19(33-3)18(12-14)32-2)16-8-6-15(7-9-16)20(31,21(24,25)26)22(27,28)29/h6-9,11-12,31H,4-5,10,13H2,1-3H3
InChIKeyQKFWYOZIIUVZRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC[N@](Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.341CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.5.0CCCCN(Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
ACDLabs 10.04Clc1cc(cc(OC)c1OC)CN(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CCCC
FormulaC22 H24 Cl F6 N O3
Name2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol;
2-[4-(Butyl{[3-chloro-4,5-bis(methyloxy)phenyl]methyl}amino)phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol
ChEMBLCHEMBL493033
DrugBank
ZINCZINC000013982505
PDB chain3fal Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fal Structure-guided design of N-phenyl tertiary amines as transrepression-selective liver X receptor modulators with anti-inflammatory activity.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		L258 A259 S262 M296 T300 F313 F324 I337 H419 L426 W441
Binding residue
(residue number reindexed from 1)		L53 A54 S57 M91 T95 F108 F119 I132 H214 L221 W236
Annotation score1
Binding affinityMOAD: ic50=165nM
PDBbind-CN: -logKd/Ki=6.78,IC50=165nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006629 lipid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3fal, PDBe:3fal, PDBj:3fal
PDBsum3fal
PubMed18800767
UniProtQ9Z0Y9|NR1H3_MOUSE Oxysterols receptor LXR-alpha (Gene Name=Nr1h3)

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